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	hartrees
Energy at 0K	-250.575054
Energy at 298.15K	-250.584240
Nuclear repulsion energy	224.634602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	3030	47.79
2	A₁	2982	2959	15.09
3	A₁	2251	2234	6.40
4	A₁	1496	1485	8.08
5	A₁	1406	1395	0.24
6	A₁	1232	1222	15.14
7	A₁	851	844	0.87
8	A₁	664	659	0.96
9	A₁	367	365	0.61
10	A₂	3055	3031	0.00
11	A₂	1454	1443	0.00
12	A₂	949	941	0.00
13	A₂	210	208	0.00
14	E	3059	3035	33.34
14	E	3059	3035	33.34
15	E	3047	3024	3.49
15	E	3047	3024	3.49
16	E	2975	2953	17.70
16	E	2975	2953	17.71
17	E	1478	1466	5.27
17	E	1478	1466	5.27
18	E	1465	1454	0.36
18	E	1465	1454	0.36
19	E	1373	1363	1.91
19	E	1373	1363	1.91
20	E	1188	1179	6.46
20	E	1188	1179	6.45
21	E	1026	1018	0.21
21	E	1026	1018	0.21
22	E	904	897	0.63
22	E	904	897	0.63
23	E	560	556	0.04
23	E	560	556	0.04
24	E	347	344	0.18
24	E	347	344	0.18
25	E	264	262	0.10
25	E	264	262	0.10
26	E	179	177	3.36
26	E	179	177	3.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.205
C3	0.000	1.477	-0.779
C4	1.279	-0.739	-0.779
C5	-1.279	-0.739	-0.779
N6	0.000	0.000	2.379
H7	0.000	1.492	-1.880
H8	1.292	-0.746	-1.880
H9	-1.292	-0.746	-1.880
H10	-0.892	2.016	-0.424
H11	0.892	2.016	-0.424
H12	2.191	-0.236	-0.424
H13	1.300	-1.780	-0.424
H14	-1.300	-1.780	-0.424
H15	-2.191	-0.236	-0.424

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4854	1.5591	1.5591	1.5591	2.6594	2.1882	2.1882	2.1882	2.2087	2.2087	2.2087	2.2087	2.2087	2.2087
C2	1.4854		2.4738	2.4738	2.4738	1.1739	3.4277	3.4277	3.4277	2.7411	2.7411	2.7411	2.7411	2.7411	2.7411
C3	1.5591	2.4738		2.5585	2.5585	3.4867	1.1015	2.7976	2.7976	1.1003	1.1003	2.8038	3.5247	3.5247	2.8038
C4	1.5591	2.4738	2.5585		2.5585	3.4867	2.7976	1.1015	2.7976	3.5247	2.8038	1.1003	1.1003	2.8038	3.5247
C5	1.5591	2.4738	2.5585	2.5585		3.4867	2.7976	2.7976	1.1015	2.8038	3.5247	3.5247	2.8038	1.1003	1.1003
N6	2.6594	1.1739	3.4867	3.4867	3.4867		4.5136	4.5136	4.5136	3.5662	3.5662	3.5662	3.5662	3.5662	3.5662
H7	2.1882	3.4277	1.1015	2.7976	2.7976	4.5136		2.5849	2.5849	1.7857	1.7857	3.1477	3.8102	3.8102	3.1477
H8	2.1882	3.4277	2.7976	1.1015	2.7976	4.5136	2.5849		2.5849	3.8102	3.1477	1.7857	1.7857	3.1477	3.8102
H9	2.1882	3.4277	2.7976	2.7976	1.1015	4.5136	2.5849	2.5849		3.1477	3.8102	3.8102	3.1477	1.7857	1.7857
H10	2.2087	2.7411	1.1003	3.5247	2.8038	3.5662	1.7857	3.8102	3.1477		1.7832	3.8174	4.3827	3.8174	2.5994
H11	2.2087	2.7411	1.1003	2.8038	3.5247	3.5662	1.7857	3.1477	3.8102	1.7832		2.5994	3.8174	4.3827	3.8174
H12	2.2087	2.7411	2.8038	1.1003	3.5247	3.5662	3.1477	1.7857	3.8102	3.8174	2.5994		1.7832	3.8174	4.3827
H13	2.2087	2.7411	3.5247	1.1003	2.8038	3.5662	3.8102	1.7857	3.1477	4.3827	3.8174	1.7832		2.5994	3.8174
H14	2.2087	2.7411	3.5247	2.8038	1.1003	3.5662	3.8102	3.1477	1.7857	3.8174	4.3827	3.8174	2.5994		1.7832
H15	2.2087	2.7411	2.8038	3.5247	1.1003	3.5662	3.1477	3.8102	1.7857	2.5994	3.8174	4.3827	3.8174	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.456
C1	C3	H10	111.129	C1	C3	H11	111.129
C1	C4	H8	109.456	C1	C4	H12	111.129
C1	C4	H13	111.129	C1	C5	H9	109.456
C1	C5	H14	111.129	C1	C5	H15	111.129
C2	C1	C3	108.663	C2	C1	C4	108.663
C2	C1	C5	108.663	C3	C1	C4	110.267
C3	C1	C5	110.267	C4	C1	C5	110.267
H7	C3	H10	108.392	H7	C3	H11	108.392
H8	C4	H12	108.392	H8	C4	H13	108.392
H9	C5	H14	108.392	H9	C5	H15	108.392
H10	C3	H11	108.260	H12	C4	H13	108.260
H14	C5	H15	108.260

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: BLYP/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.012
2	C	0.344
3	C	-0.268
4	C	-0.268
5	C	-0.268
6	N	-0.475
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109
15	H	0.109

<r²>	171.421
(<r²>)^1/2	13.093

All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)